data_K2C
# 
_chem_comp.id                                    K2C 
_chem_comp.name                                  6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        311.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K2C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2R0P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
K2C C7   C7   C 0 1 N N N 15.533 -25.046 14.827 1.098  2.862  -0.000 C7   K2C 1  
K2C N6   N6   N 0 1 N N N 15.325 -23.890 13.968 -0.173 3.596  0.000  N6   K2C 2  
K2C C22  C22  C 0 1 Y N N 14.114 -25.548 15.008 0.737  1.397  -0.001 C22  K2C 3  
K2C C21  C21  C 0 1 Y N N 13.623 -26.683 15.764 1.495  0.232  -0.001 C21  K2C 4  
K2C C18  C18  C 0 1 Y N N 12.211 -26.965 15.785 0.869  -1.024 -0.001 C18  K2C 5  
K2C N12  N12  N 0 1 Y N N 11.969 -28.085 16.561 1.846  -1.998 -0.000 N12  K2C 6  
K2C C19  C19  C 0 1 Y N N 13.192 -28.552 17.056 3.102  -1.421 -0.000 C19  K2C 7  
K2C C20  C20  C 0 1 Y N N 14.244 -27.696 16.573 2.947  -0.027 -0.000 C20  K2C 8  
K2C C8   C8   C 0 1 Y N N 15.614 -27.956 16.937 4.067  0.801  0.000  C8   K2C 9  
K2C C9   C9   C 0 1 Y N N 15.907 -29.055 17.768 5.329  0.244  0.001  C9   K2C 10 
K2C C10  C10  C 0 1 Y N N 14.860 -29.899 18.243 5.484  -1.133 0.001  C10  K2C 11 
K2C C11  C11  C 0 1 Y N N 13.500 -29.671 17.903 4.384  -1.963 0.000  C11  K2C 12 
K2C O24  O24  O 0 1 N N N 13.660 -22.731 12.924 -2.362 2.996  0.000  O24  K2C 13 
K2C C5   C5   C 0 1 N N N 14.044 -23.656 13.639 -1.181 2.706  0.000  C5   K2C 14 
K2C C23  C23  C 0 1 Y N N 13.231 -24.716 14.297 -0.653 1.333  -0.000 C23  K2C 15 
K2C C16  C16  C 0 1 Y N N 11.799 -24.978 14.302 -1.288 0.071  -0.001 C16  K2C 16 
K2C C17  C17  C 0 1 Y N N 11.316 -26.115 15.059 -0.531 -1.101 -0.001 C17  K2C 17 
K2C N13  N13  N 0 1 Y N N 9.961  -26.195 14.941 -1.397 -2.183 -0.001 N13  K2C 18 
K2C C14  C14  C 0 1 Y N N 9.502  -25.160 14.138 -2.707 -1.745 -0.001 C14  K2C 19 
K2C C15  C15  C 0 1 Y N N 10.627 -24.371 13.717 -2.701 -0.341 0.000  C15  K2C 20 
K2C C4   C4   C 0 1 Y N N 10.391 -23.232 12.870 -3.906 0.362  0.001  C4   K2C 21 
K2C C3   C3   C 0 1 Y N N 9.070  -22.936 12.488 -5.099 -0.327 0.001  C3   K2C 22 
K2C C2   C2   C 0 1 Y N N 7.978  -23.730 12.917 -5.106 -1.714 0.000  C2   K2C 23 
K2C C1   C1   C 0 1 Y N N 8.169  -24.866 13.755 -3.924 -2.421 -0.000 C1   K2C 24 
K2C H71  1H7  H 0 1 N N N 16.184 -25.799 14.360 1.672  3.107  -0.894 H71  K2C 25 
K2C HN12 HN12 H 0 0 N N N 11.073 -28.492 16.738 1.676  -2.953 -0.000 HN12 K2C 26 
K2C H8   H8   H 0 1 N N N 16.406 -27.316 16.577 3.948  1.874  0.000  H8   K2C 27 
K2C H9   H9   H 0 1 N N N 16.930 -29.260 18.047 6.199  0.884  0.002  H9   K2C 28 
K2C H10  H10  H 0 1 N N N 15.108 -30.735 18.879 6.477  -1.559 0.001  H10  K2C 29 
K2C H11  H11  H 0 1 N N N 12.719 -30.320 18.271 4.516  -3.035 0.001  H11  K2C 30 
K2C HN13 HN13 H 0 0 N N N 9.385  -26.893 15.368 -1.123 -3.113 -0.002 HN13 K2C 31 
K2C H4   H4   H 0 1 N N N 11.212 -22.616 12.534 -3.903 1.442  0.002  H4   K2C 32 
K2C H3   H3   H 0 1 N N N 8.884  -22.083 11.852 -6.032 0.216  0.002  H3   K2C 33 
K2C H2   H2   H 0 1 N N N 6.979  -23.468 12.602 -6.047 -2.244 0.001  H2   K2C 34 
K2C H1   H1   H 0 1 N N N 7.339  -25.474 14.083 -3.941 -3.501 -0.001 H1   K2C 35 
K2C HN6  HN6  H 0 1 N N N 16.077 -23.314 13.648 -0.270 4.561  0.001  HN6  K2C 36 
K2C H72  2H7  H 0 1 N N N 16.046 -24.812 15.771 1.673  3.106  0.893  H72  K2C 37 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
K2C C3  C4   DOUB N N 1  
K2C C3  C2   SING N N 2  
K2C C4  C15  SING N N 3  
K2C C2  C1   DOUB N N 4  
K2C O24 C5   DOUB N N 5  
K2C C5  N6   SING Y N 6  
K2C C5  C23  SING Y N 7  
K2C C15 C14  DOUB Y N 8  
K2C C15 C16  SING Y N 9  
K2C C1  C14  SING Y N 10 
K2C N6  C7   SING N N 11 
K2C C14 N13  SING Y N 12 
K2C C23 C16  DOUB Y N 13 
K2C C23 C22  SING Y N 14 
K2C C16 C17  SING Y N 15 
K2C C7  C22  SING N N 16 
K2C N13 C17  SING Y N 17 
K2C C22 C21  DOUB N N 18 
K2C C17 C18  DOUB N N 19 
K2C C21 C18  SING Y N 20 
K2C C21 C20  SING N N 21 
K2C C18 N12  SING N N 22 
K2C N12 C19  SING N N 23 
K2C C20 C8   DOUB N N 24 
K2C C20 C19  SING Y N 25 
K2C C8  C9   SING Y N 26 
K2C C19 C11  DOUB Y N 27 
K2C C9  C10  DOUB Y N 28 
K2C C11 C10  SING Y N 29 
K2C C7  H71  SING N N 30 
K2C N12 HN12 SING Y N 31 
K2C C8  H8   SING Y N 32 
K2C C9  H9   SING Y N 33 
K2C C10 H10  SING Y N 34 
K2C C11 H11  SING N N 35 
K2C N13 HN13 SING Y N 36 
K2C C4  H4   SING Y N 37 
K2C C3  H3   SING N N 38 
K2C C2  H2   SING Y N 39 
K2C C1  H1   SING N N 40 
K2C N6  HN6  SING Y N 41 
K2C C7  H72  SING N N 42 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
K2C SMILES           ACDLabs              10.04 O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4CN5)cccc6                                                                                            
K2C InChI            InChI                1.02b InChI=1/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)/f/h21H 
K2C InChIKey         InChI                1.02b MEXUTNIFSHFQRG-PKSOQXRJCQ                                                                                                            
K2C SMILES_CANONICAL CACTVS               3.341 O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25                                                                                        
K2C SMILES           CACTVS               3.341 O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25                                                                                        
K2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4                                                                                    
K2C SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           K2C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 
# 
